Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER I-TASSER-MTD C-I-TASSER CR-I-TASSER QUARK C-QUARK LOMETS MUSTER CEthreader SEGMER DeepFold DeepFoldRNA FoldDesign COFACTOR COACH MetaGO TripletGO IonCom FG-MD ModRefiner REMO DEMO DEMO-EM DMFold SPRING COTH Threpp PEPPI BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign BindProf BindProfX SSIPe GPCR-I-TASSER MAGELLAN ResQ STRUM DAMpred

TM-score TM-align US-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR SVMSEQ NeBcon ResPRE TripletRes DeepPotential WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner GPU-I-TASSER

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

You can:

GPCR

NameAdenosine receptor A2a
SpeciesCavia porcellus (Guinea pig)
GeneADORA2A
SynonymN/A
DiseaseN/A for non-human GPCRs
Length409
Amino acid sequenceMSSSVYITVELVIAVLAILGNVLVCWAVWINSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLTITIDRYIAIRIPLRYNGLVTCTRAKGIIAICWVLSFAIGLTPMLGWNNCSQPKGDKNHSESCDEGQVTCLFEDVVPMNYMVYYNFFAFVLVPLLLMLGIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHPAKSLAIIVGLFALCCLPLNIINCFTFFCPECDHAPPWLMYLTIILSHGNSVVNPLIYAYRIREFRQTFRKIIRSHILRRRELFKAGGTSARASAAHSPEGEQVSLRLNGHPPGVWANGSALRPEQRPNGYVLGLVSGRSAQRSHGDASLSDVELLSHEHKGTCPESPSLEDPPAHGGAGVS
UniProtP46616
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL2605
IUPHARN/A
DrugBankN/A

Ligand

Nametheophylline
Molecular formulaC7H8N4O2
IUPAC name1,3-dimethyl-7H-purine-2,6-dione
Molecular weight180.167
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP0.0
SynonymsTheonite
Asmalix
Spectrum5_001232
1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione
Theophylline (1,3-dimethylxanthine)
[ Show all ]
Inchi KeyZFXYFBGIUFBOJW-UHFFFAOYSA-N
Inchi IDInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
PubChem CID2153
ChEMBLCHEMBL190
IUPHAR413
BindingDB82053, 10847
DrugBankDB00277

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
Ki13000.0 nMPMID6279840BindingDB,ChEMBL
Ki14000.0 nMPMID2984420, PMID3806581BindingDB,ChEMBL
Ki16600.0 nMPMID1331453BindingDB,ChEMBL

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218